Information card for entry 4106831

Structure parameters

• Formula: C19 H18 I N O
• Calculated formula: C19 H18 I N O
• SMILES: IC[C@]1(C[C@]2(N(C(=O)c3c2cccc3)C1)c1ccccc1)C
• Title of publication: Palladium-Catalyzed Carbohalogenation: Bromide to Iodide Exchange and Domino Processes
• Authors of publication: Stephen G. Newman; Jennifer K. Howell; Norman Nicolaus; Mark Lautens
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 14916 - 14919
• a: 6.9547 ± 0.0003 Å
• b: 14.3426 ± 0.0006 Å
• c: 16.3824 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1634.12 ± 0.12 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No